2-ethylhexane-1,3-diol;hexanedioic acid

C14H28O6 — CID 6452813

IUPAC2-ethylhexane-1,3-diol;hexanedioic acid
SMILESCCCC(O)C(CC)CO.O=C(O)CCCCC(=O)O
InChIInChI=1S/C8H18O2.C6H10O4/c1-3-5-8(10)7(4-2)6-9;7-5(8)3-1-2-4-6(9)10/h7-10H,3-6H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyWZDSCYYAQLVXCP-UHFFFAOYSA-N
MW292.37 g/mol
LogP1.88
Rot. Bonds10

About 2-ethylhexane-1,3-diol;hexanedioic acid

2-ethylhexane-1,3-diol;hexanedioic acid (PubChem CID 6452813) has the molecular formula C14H28O6 and a molecular weight of 292.37 g/mol. Its IUPAC name is 2-ethylhexane-1,3-diol;hexanedioic acid.

Molecular Properties

Compound Name2-ethylhexane-1,3-diol;hexanedioic acid
PubChem CID6452813
Molecular FormulaC14H28O6
Molecular Weight292.37 g/mol
Exact Mass292.19
IUPAC Name2-ethylhexane-1,3-diol;hexanedioic acid
SMILESCCCC(O)C(CC)CO.O=C(O)CCCCC(=O)O
InChIInChI=1S/C8H18O2.C6H10O4/c1-3-5-8(10)7(4-2)6-9;7-5(8)3-1-2-4-6(9)10/h7-10H,3-6H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyWZDSCYYAQLVXCP-UHFFFAOYSA-N
XLogP1.88
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexane-1,3-diol;hexanedioic acid?
The IUPAC name of 2-ethylhexane-1,3-diol;hexanedioic acid (CID 6452813) is 2-ethylhexane-1,3-diol;hexanedioic acid.
What is the SMILES notation for 2-ethylhexane-1,3-diol;hexanedioic acid?
The canonical SMILES for 2-ethylhexane-1,3-diol;hexanedioic acid is CCCC(O)C(CC)CO.O=C(O)CCCCC(=O)O.
What is the InChIKey of 2-ethylhexane-1,3-diol;hexanedioic acid?
The InChIKey is WZDSCYYAQLVXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C6H10O4/c1-3-5-8(10)7(4-2)6-9;7-5(8)3-1-2-4-6(9)10/h7-10H,3-6H2,1-2H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of 2-ethylhexane-1,3-diol;hexanedioic acid?
2-ethylhexane-1,3-diol;hexanedioic acid has a molecular weight of 292.37 g/mol, XLogP of 1.88, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexane-1,3-diol;hexanedioic acid is sourced from PubChem (CID 6452813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).